Information card for entry 2311822

Structure parameters

• Chemical name: 3,6-Dibromo-5-(4-methylstyryl)-2-(naphthalen-1-yl)thieno[3,2-<i>b</i>]thiophene
• Formula: C25 H16 Br2 S2
• Calculated formula: C25 H16 Br2 S2
• SMILES: Brc1c(/C=C/c2ccc(cc2)C)sc2c1sc(c2Br)c1cccc2c1cccc2
• Title of publication: Stacking patterns of thieno[3,2-b]thiophenes functionalized by sequential palladium-catalyzed Suzuki and Heck cross-coupling reactions.
• Authors of publication: Nguyen, Hien; Nguyen Bich, Ngan; Dang, Tung T.; Van Meervelt, Luc
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 9
• Pages of publication: 895 - 899
• a: 4.1522 ± 0.0003 Å
• b: 13.2861 ± 0.0014 Å
• c: 19.6117 ± 0.0018 Å
• α: 106.464 ± 0.009°
• β: 94.945 ± 0.007°
• γ: 93.016 ± 0.007°
• Cell volume: 1030.32 ± 0.17 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No